2-hydroxy-1-(4-methoxyphenyl)-2-phenylethan-1-one

• ChemBase ID: 107664
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: COc1ccc(cc1)C(=O)C(O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)C(c1ccccc1)O
• InChI: InChI=1S/C15H14O3/c1-18-13-9-7-12(8-10-13)15(17)14(16)11-5-3-2-4-6-11/h2-10,14,16H,1H3
• InChIKey: PVSFIFPJPUEHPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-(4-methoxyphenyl)-2-phenylethan-1-one
• IUPAC Traditional name: 2-hydroxy-1-(4-methoxyphenyl)-2-phenylethanone
• Synonyms: 4-METHOXYBENZOIN

Database IDs

• PubChem SID: 162105738
• PubChem CID: 3791

CALCULATED PROPERTIES

• Acid pKa: 12.636997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4924035
• LogD (pH = 7.4): 2.492401
• Log P: 2.4924035
• Molar Refractivity: 68.9841 cm^3
• Polarizability: 26.784546 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true